N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C15H19Cl2NO — CID 104842966

IUPACN-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCc1c(CNCC(C)C)oc2c(Cl)ccc(Cl)c12
InChIInChI=1S/C15H19Cl2NO/c1-4-10-13(8-18-7-9(2)3)19-15-12(17)6-5-11(16)14(10)15/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyOJLHQMUUDSPLOO-UHFFFAOYSA-N
MW300.23 g/mol
LogP5.05
Rot. Bonds5

About N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 104842966) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID104842966
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC NameN-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCc1c(CNCC(C)C)oc2c(Cl)ccc(Cl)c12
InChIInChI=1S/C15H19Cl2NO/c1-4-10-13(8-18-7-9(2)3)19-15-12(17)6-5-11(16)14(10)15/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyOJLHQMUUDSPLOO-UHFFFAOYSA-N
XLogP5.05
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
1-(7-chloro-3-ethyl-4-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843076
[4,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methanamine
CID 114376411
1-(4,7-dichloro-3-propyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 114376423
N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842925
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 104843191
1-[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377486
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381
N-[[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377499

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 104842966) is N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CCc1c(CNCC(C)C)oc2c(Cl)ccc(Cl)c12.
What is the InChIKey of N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is OJLHQMUUDSPLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-4-10-13(8-18-7-9(2)3)19-15-12(17)6-5-11(16)14(10)15/h5-6,9,18H,4,7-8H2,1-3H3.
What are the key properties of N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 300.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104842966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).